Molecule

ID:41573

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈ClN₃S
Molecular Mass
249.71932
Exact Mass
249.01274595
Charge
0
InChI
InChI=1S/C11H8ClN3S/c12-9-1-3-10(4-2-9)16-7-11(15)8(5-13)6-14/h1-4H,7,15H2
InChIKey
RSAMGADBKNUMFZ-UHFFFAOYSA-N
Canonic Smiles
N#CC(=C(CSc1ccc(cc1)Cl)N)C#N
Isomeric Smiles
C(=C(CSc1ccc(Cl)cc1)N)(C#N)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8316566
LogD (pH = 7.4)
1.8316567
Log P
1.8316567
Molar Refractivity
67.8859
Polarizability
25.037033
Polar Surface Area
73.6
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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